tert-butyl 6-(oxiran-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C13H21NO3 — CID 10922635

IUPACtert-butyl 6-(oxiran-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=CC1CC1CO1
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(15)14-7-5-4-6-10(14)8-11-9-16-11/h4,6,10-11H,5,7-9H2,1-3H3
InChIKeyUWTCVIGAOOTZEO-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.34
Rot. Bonds2

About tert-butyl 6-(oxiran-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 6-(oxiran-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 10922635) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl 6-(oxiran-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(oxiran-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID10922635
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl 6-(oxiran-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=CC1CC1CO1
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(15)14-7-5-4-6-10(14)8-11-9-16-11/h4,6,10-11H,5,7-9H2,1-3H3
InChIKeyUWTCVIGAOOTZEO-UHFFFAOYSA-N
XLogP2.34
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]but-3-enyl]-N-prop-2-enylcarbamate
CID 45101554
tert-butyl 6-propyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 141754268
tert-butyl (2S)-2-(2-hydroxyethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 144077834
tert-butyl 6-(2,3-dihydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11807337
tert-butyl (1S,3R,5R)-3-methyl-2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 46933256
tert-butyl (2S)-2-(3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 54756700
tert-butyl (6S)-6-propyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 91988579
tert-butyl (1S,5R)-3-methyl-2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 177529004

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(oxiran-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-(oxiran-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 10922635) is tert-butyl 6-(oxiran-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(oxiran-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-(oxiran-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC=CC1CC1CO1.
What is the InChIKey of tert-butyl 6-(oxiran-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is UWTCVIGAOOTZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-13(2,3)17-12(15)14-7-5-4-6-10(14)8-11-9-16-11/h4,6,10-11H,5,7-9H2,1-3H3.
What are the key properties of tert-butyl 6-(oxiran-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 6-(oxiran-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(oxiran-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 10922635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).